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@muammar muammar released this 07 Jan 22:41
· 72 commits to master since this release
0.0.5
a041d4c
  • New to_pandas() method to convert features to DataFrame.
  • Print date where a module was accessed.
  • New base classes that can be used to build new features and model modules.
  • New Annealer() class for training VAEs. Right now it is hardcoded in the VAE class but will be improved later.
  • Addition of MultiStepLR and StepLR learning rate schedulers.
  • ml4chem.data.visualization: Added kwargs to plot_atomic_features()
  • Improved memory usage of Gaussian() at "training", and fixed KernelRidge.
  • A batch_size keyword argument can be passed to the Potentials.load() function so that we can do predictions of trajectory files instead of Atoms().
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